The HIV-1 nucleocapsid protein (NCp7) is an emerging target for antiretroviral therapy. Five hits have been reported to inhibit the NCp7-viral nucleic acids interaction at micromolar concentrations. We used two computationally refined structures of NCp7 as receptors to propose a reliable binding pose for these compounds, by means of computational methods. Theoretical binding modes are in agreement with available experimental data. Results lay the foundations for a rationale development of more effective NCp7 inhibitors
Mori, M., Manetti, F., Botta, M. (2011). Predicting the Binding Mode of Known NCp7 Inhibitors To Facilitate the Design of Novel Modulators. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51, 446-454 [10.1021/ci100393m].
Predicting the Binding Mode of Known NCp7 Inhibitors To Facilitate the Design of Novel Modulators.
MORI, MATTIA;MANETTI, FABRIZIO;BOTTA, MAURIZIO
2011-01-01
Abstract
The HIV-1 nucleocapsid protein (NCp7) is an emerging target for antiretroviral therapy. Five hits have been reported to inhibit the NCp7-viral nucleic acids interaction at micromolar concentrations. We used two computationally refined structures of NCp7 as receptors to propose a reliable binding pose for these compounds, by means of computational methods. Theoretical binding modes are in agreement with available experimental data. Results lay the foundations for a rationale development of more effective NCp7 inhibitors
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https://hdl.handle.net/11365/44830
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